[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate

C50H70N6O17 — CID 59714940

About [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate

[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate (PubChem CID 59714940) has the molecular formula C50H70N6O17 and a molecular weight of 1027.13 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate
• PubChem CID: 59714940
• Molecular Formula: C50H70N6O17
• Molecular Weight: 1027.13 g/mol
• Exact Mass: 1026.48
• IUPAC Name: [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate
• SMILES: CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CN(CC(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)C(=O)CC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1
• InChI: InChI=1S/C50H70N6O17/c1-34-13-14-43(51-25-34)56(47(66)42-12-11-23-67-42)41-15-20-54(21-16-41)22-19-48(17-9-8-10-18-48)24-46(65)55(26-44(63)52-49(28-68-35(2)57,29-69-36(3)58)30-70-37(4)59)27-45(64)53-50(31-71-38(5)60,32-72-39(6)61)33-73-40(7)62/h11-14,23,25,41H,8-10,15-22,24,26-33H2,1-7H3,(H,52,63)(H,53,64)
• InChIKey: WPMWNPBVOFFKQJ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 285.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.13
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate?

The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate (CID 59714940) is [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate?

The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate is CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)CN(CC(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)C(=O)CC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1.

What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate?

The InChIKey is WPMWNPBVOFFKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N6O17/c1-34-13-14-43(51-25-34)56(47(66)42-12-11-23-67-42)41-15-20-54(21-16-41)22-19-48(17-9-8-10-18-48)24-46(65)55(26-44(63)52-49(28-68-35(2)57,29-69-36(3)58)30-70-37(4)59)27-45(64)53-50(31-71-38(5)60,32-72-39(6)61)33-73-40(7)62/h11-14,23,25,41H,8-10,15-22,24,26-33H2,1-7H3,(H,52,63)(H,53,64).

What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate?

[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate has a molecular weight of 1027.13 g/mol, XLogP of 2.74, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-(acetyloxymethyl)-2-[[2-[[2-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-2-oxoethyl]-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]acetyl]amino]propyl] acetate is sourced from PubChem (CID 59714940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).